3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 37 0 1 0 0 0 0 0999 V2000
-0.9770 -0.5031 1.7410 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5939 1.7945 -1.0639 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5898 -0.7494 -1.1506 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5719 -2.2956 -0.9163 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0525 1.7181 0.7664 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1917 0.7033 1.5403 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0332 0.7870 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2278 2.5692 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0960 0.3529 0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9519 -0.4450 0.7771 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4081 0.9038 -0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9694 1.0077 -0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9921 -0.5542 1.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7886 -1.4949 0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5716 0.5223 -1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8186 -0.0439 -1.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7296 -1.2867 -0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1645 -0.9192 0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4511 -0.3853 -0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4450 -1.6815 -0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6023 2.3574 1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0605 1.1157 2.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8802 3.1844 -0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4152 3.2609 0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0552 1.9711 -1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7748 -0.9884 2.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7074 -2.4483 0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7978 0.9392 -2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5594 0.1091 -1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8037 -1.6276 1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3758 -3.0775 -0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9502 -2.6477 -0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8411 -1.2718 0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3011 -1.8578 -1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 17 1 0 0 0 0
4 31 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 21 1 0 0 0 0
6 9 1 0 0 0 0
6 22 1 0 0 0 0
7 10 2 0 0 0 0
7 12 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 2 0 0 0 0
12 25 1 0 0 0 0
13 18 2 0 0 0 0
13 26 1 0 0 0 0
14 17 2 0 0 0 0
14 27 1 0 0 0 0
15 19 2 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
16 29 1 0 0 0 0
18 19 1 0 0 0 0
18 30 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6aR,11aR)-3-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol
4.2 InChl
InChI=1S/C16H14O4/c1-18-10-3-5-12-14(7-10)19-8-13-11-4-2-9(17)6-15(11)20-16(12)13/h2-7,13,16-17H,8H2,1H3/t13-,16-/m0/s1
4.3 InChlKey
YHZDBBUEVZEOIY-BBRMVZONSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)C3C(CO2)C4=C(O3)C=C(C=C4)O
4.5 lsomeric SMILES
COC1=CC2=C(C=C1)[C@H]3[C@@H](CO2)C4=C(O3)C=C(C=C4)O
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
